2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid

C34H38Cl2N2O6 — CID 67559394

IUPAC2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(c2ccccc2)CC1C1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C34H38Cl2N2O6/c1-5-37-15-13-33(32(40)41,23-9-7-6-8-10-23)20-29(37)34(24-11-12-25(35)26(36)19-24)14-16-38(21-34)31(39)22-17-27(42-2)30(44-4)28(18-22)43-3/h6-12,17-19,29H,5,13-16,20-21H2,1-4H3,(H,40,41)
InChIKeySISDTFDKHPRJEA-UHFFFAOYSA-N
MW641.59 g/mol
LogP6.31
Rot. Bonds9

About 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid

2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 67559394) has the molecular formula C34H38Cl2N2O6 and a molecular weight of 641.59 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID67559394
Molecular FormulaC34H38Cl2N2O6
Molecular Weight641.59 g/mol
Exact Mass640.21
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(c2ccccc2)CC1C1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C34H38Cl2N2O6/c1-5-37-15-13-33(32(40)41,23-9-7-6-8-10-23)20-29(37)34(24-11-12-25(35)26(36)19-24)14-16-38(21-34)31(39)22-17-27(42-2)30(44-4)28(18-22)43-3/h6-12,17-19,29H,5,13-16,20-21H2,1-4H3,(H,40,41)
InChIKeySISDTFDKHPRJEA-UHFFFAOYSA-N
XLogP6.31
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride
CID 67648131
1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 67562212
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
N-[2-[3-(3,4-dichlorophenyl)-1-(4-ethoxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67647404
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
N-[2-[3-(3,4-dichlorophenyl)-1-(3-hydroxy-4,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 67647296
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 45264696

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid (CID 67559394) is 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid is CCN1CCC(C(=O)O)(c2ccccc2)CC1C1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is SISDTFDKHPRJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N2O6/c1-5-37-15-13-33(32(40)41,23-9-7-6-8-10-23)20-29(37)34(24-11-12-25(35)26(36)19-24)14-16-38(21-34)31(39)22-17-27(42-2)30(44-4)28(18-22)43-3/h6-12,17-19,29H,5,13-16,20-21H2,1-4H3,(H,40,41).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid?
2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 641.59 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1-ethyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 67559394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).